USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 90 ASN : amide:sc= 1.05 K(o=1,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.16 X(o=-0.16,f=-0.26) USER MOD Single : A 108 TYR OH : rot 165:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.0533 F(o=-1,f=0.053) USER MOD Single : A 112 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.449 -1.255 -8.731 1.00 53.34 N ATOM 225 CA ALA A 81 3.231 -0.699 -9.820 1.00 30.34 C ATOM 226 C ALA A 81 4.265 0.267 -9.293 1.00 62.12 C ATOM 227 O ALA A 81 5.429 0.217 -9.691 1.00 74.00 O ATOM 228 CB ALA A 81 2.334 -0.006 -10.833 1.00 41.15 C ATOM 0 HA ALA A 81 3.743 -1.521 -10.320 1.00 30.34 H new ATOM 0 HB1 ALA A 81 2.943 0.402 -11.639 1.00 41.15 H new ATOM 0 HB2 ALA A 81 1.625 -0.725 -11.243 1.00 41.15 H new ATOM 0 HB3 ALA A 81 1.790 0.802 -10.344 1.00 41.15 H new ATOM 234 N ALA A 82 3.848 1.102 -8.360 1.00 43.15 N ATOM 235 CA ALA A 82 4.713 2.094 -7.771 1.00 60.23 C ATOM 236 C ALA A 82 5.824 1.443 -6.964 1.00 3.51 C ATOM 237 O ALA A 82 6.949 1.918 -6.982 1.00 11.15 O ATOM 238 CB ALA A 82 3.917 3.070 -6.923 1.00 13.32 C ATOM 0 H ALA A 82 2.897 1.108 -7.992 1.00 43.15 H new ATOM 0 HA ALA A 82 5.180 2.656 -8.580 1.00 60.23 H new ATOM 0 HB1 ALA A 82 4.591 3.809 -6.489 1.00 13.32 H new ATOM 0 HB2 ALA A 82 3.178 3.574 -7.546 1.00 13.32 H new ATOM 0 HB3 ALA A 82 3.410 2.529 -6.124 1.00 13.32 H new ATOM 244 N ILE A 83 5.512 0.344 -6.272 1.00 2.15 N ATOM 245 CA ILE A 83 6.526 -0.390 -5.519 1.00 30.55 C ATOM 246 C ILE A 83 7.551 -0.972 -6.481 1.00 2.54 C ATOM 247 O ILE A 83 8.743 -0.852 -6.263 1.00 22.41 O ATOM 248 CB ILE A 83 5.926 -1.531 -4.641 1.00 51.13 C ATOM 249 CG1 ILE A 83 4.916 -0.966 -3.643 1.00 32.22 C ATOM 250 CG2 ILE A 83 7.040 -2.268 -3.888 1.00 23.34 C ATOM 251 CD1 ILE A 83 4.212 -2.013 -2.812 1.00 14.21 C ATOM 0 H ILE A 83 4.574 -0.052 -6.219 1.00 2.15 H new ATOM 0 HA ILE A 83 6.997 0.321 -4.840 1.00 30.55 H new ATOM 0 HB ILE A 83 5.416 -2.234 -5.299 1.00 51.13 H new ATOM 0 HG12 ILE A 83 5.430 -0.274 -2.976 1.00 32.22 H new ATOM 0 HG13 ILE A 83 4.169 -0.388 -4.187 1.00 32.22 H new ATOM 0 HG21 ILE A 83 6.605 -3.061 -3.280 1.00 23.34 H new ATOM 0 HG22 ILE A 83 7.738 -2.701 -4.604 1.00 23.34 H new ATOM 0 HG23 ILE A 83 7.570 -1.566 -3.244 1.00 23.34 H new ATOM 0 HD11 ILE A 83 3.513 -1.527 -2.131 1.00 14.21 H new ATOM 0 HD12 ILE A 83 3.667 -2.692 -3.468 1.00 14.21 H new ATOM 0 HD13 ILE A 83 4.947 -2.576 -2.237 1.00 14.21 H new ATOM 263 N ARG A 84 7.067 -1.559 -7.568 1.00 22.51 N ATOM 264 CA ARG A 84 7.928 -2.131 -8.597 1.00 74.32 C ATOM 265 C ARG A 84 8.823 -1.062 -9.215 1.00 35.34 C ATOM 266 O ARG A 84 10.016 -1.278 -9.417 1.00 12.43 O ATOM 267 CB ARG A 84 7.086 -2.853 -9.652 1.00 4.21 C ATOM 268 CG ARG A 84 6.513 -4.158 -9.133 1.00 41.32 C ATOM 269 CD ARG A 84 5.348 -4.683 -9.962 1.00 2.10 C ATOM 270 NE ARG A 84 5.665 -4.952 -11.372 1.00 23.25 N ATOM 271 CZ ARG A 84 4.996 -5.831 -12.146 1.00 42.40 C ATOM 272 NH1 ARG A 84 4.073 -6.641 -11.613 1.00 21.03 N ATOM 273 NH2 ARG A 84 5.249 -5.891 -13.449 1.00 1.40 N ATOM 0 H ARG A 84 6.070 -1.652 -7.762 1.00 22.51 H new ATOM 0 HA ARG A 84 8.585 -2.868 -8.136 1.00 74.32 H new ATOM 0 HB2 ARG A 84 6.272 -2.203 -9.972 1.00 4.21 H new ATOM 0 HB3 ARG A 84 7.700 -3.052 -10.531 1.00 4.21 H new ATOM 0 HG2 ARG A 84 7.302 -4.910 -9.113 1.00 41.32 H new ATOM 0 HG3 ARG A 84 6.182 -4.016 -8.104 1.00 41.32 H new ATOM 0 HD2 ARG A 84 4.981 -5.602 -9.505 1.00 2.10 H new ATOM 0 HD3 ARG A 84 4.535 -3.959 -9.919 1.00 2.10 H new ATOM 0 HE ARG A 84 6.441 -4.441 -11.792 1.00 23.25 H new ATOM 0 HH11 ARG A 84 3.871 -6.596 -10.614 1.00 21.03 H new ATOM 0 HH12 ARG A 84 3.572 -7.303 -12.206 1.00 21.03 H new ATOM 0 HH21 ARG A 84 5.948 -5.273 -13.862 1.00 1.40 H new ATOM 0 HH22 ARG A 84 4.744 -6.555 -14.036 1.00 1.40 H new ATOM 287 N GLU A 85 8.253 0.102 -9.463 1.00 73.15 N ATOM 288 CA GLU A 85 9.000 1.236 -9.988 1.00 21.12 C ATOM 289 C GLU A 85 10.023 1.749 -8.980 1.00 43.01 C ATOM 290 O GLU A 85 11.158 2.035 -9.341 1.00 31.22 O ATOM 291 CB GLU A 85 8.056 2.350 -10.392 1.00 43.52 C ATOM 292 CG GLU A 85 7.192 2.003 -11.583 1.00 51.12 C ATOM 293 CD GLU A 85 6.186 3.069 -11.898 1.00 52.44 C ATOM 294 OE1 GLU A 85 5.154 2.756 -12.522 1.00 13.40 O ATOM 295 OE2 GLU A 85 6.401 4.240 -11.530 1.00 14.40 O ATOM 0 H GLU A 85 7.263 0.291 -9.308 1.00 73.15 H new ATOM 0 HA GLU A 85 9.543 0.894 -10.869 1.00 21.12 H new ATOM 0 HB2 GLU A 85 7.414 2.597 -9.546 1.00 43.52 H new ATOM 0 HB3 GLU A 85 8.637 3.243 -10.622 1.00 43.52 H new ATOM 0 HG2 GLU A 85 7.828 1.841 -12.453 1.00 51.12 H new ATOM 0 HG3 GLU A 85 6.672 1.065 -11.389 1.00 51.12 H new ATOM 302 N TRP A 86 9.631 1.831 -7.720 1.00 62.15 N ATOM 303 CA TRP A 86 10.503 2.295 -6.665 1.00 64.33 C ATOM 304 C TRP A 86 11.654 1.319 -6.508 1.00 54.41 C ATOM 305 O TRP A 86 12.812 1.724 -6.385 1.00 43.11 O ATOM 306 CB TRP A 86 9.694 2.420 -5.368 1.00 33.44 C ATOM 307 CG TRP A 86 10.477 2.810 -4.153 1.00 75.44 C ATOM 308 CD1 TRP A 86 10.726 4.069 -3.699 1.00 11.23 C ATOM 309 CD2 TRP A 86 11.085 1.917 -3.225 1.00 54.35 C ATOM 310 NE1 TRP A 86 11.474 4.013 -2.553 1.00 61.00 N ATOM 311 CE2 TRP A 86 11.709 2.697 -2.240 1.00 73.54 C ATOM 312 CE3 TRP A 86 11.166 0.527 -3.144 1.00 43.24 C ATOM 313 CZ2 TRP A 86 12.410 2.134 -1.181 1.00 53.10 C ATOM 314 CZ3 TRP A 86 11.861 -0.033 -2.090 1.00 2.54 C ATOM 315 CH2 TRP A 86 12.475 0.770 -1.124 1.00 3.21 C ATOM 0 H TRP A 86 8.696 1.576 -7.403 1.00 62.15 H new ATOM 0 HA TRP A 86 10.916 3.274 -6.908 1.00 64.33 H new ATOM 0 HB2 TRP A 86 8.905 3.157 -5.522 1.00 33.44 H new ATOM 0 HB3 TRP A 86 9.205 1.466 -5.172 1.00 33.44 H new ATOM 0 HD1 TRP A 86 10.384 4.978 -4.172 1.00 11.23 H new ATOM 0 HE1 TRP A 86 11.803 4.818 -2.019 1.00 61.00 H new ATOM 0 HE3 TRP A 86 10.696 -0.098 -3.889 1.00 43.24 H new ATOM 0 HZ2 TRP A 86 12.885 2.750 -0.432 1.00 53.10 H new ATOM 0 HZ3 TRP A 86 11.931 -1.108 -2.011 1.00 2.54 H new ATOM 0 HH2 TRP A 86 13.013 0.301 -0.314 1.00 3.21 H new ATOM 326 N ALA A 87 11.322 0.042 -6.546 1.00 5.13 N ATOM 327 CA ALA A 87 12.281 -1.037 -6.458 1.00 75.02 C ATOM 328 C ALA A 87 13.294 -0.923 -7.576 1.00 41.20 C ATOM 329 O ALA A 87 14.487 -0.897 -7.339 1.00 13.14 O ATOM 330 CB ALA A 87 11.561 -2.368 -6.542 1.00 30.32 C ATOM 0 H ALA A 87 10.358 -0.278 -6.641 1.00 5.13 H new ATOM 0 HA ALA A 87 12.804 -0.974 -5.504 1.00 75.02 H new ATOM 0 HB1 ALA A 87 12.286 -3.179 -6.475 1.00 30.32 H new ATOM 0 HB2 ALA A 87 10.849 -2.449 -5.720 1.00 30.32 H new ATOM 0 HB3 ALA A 87 11.029 -2.434 -7.491 1.00 30.32 H new ATOM 336 N ARG A 88 12.801 -0.799 -8.782 1.00 22.10 N ATOM 337 CA ARG A 88 13.638 -0.679 -9.966 1.00 32.13 C ATOM 338 C ARG A 88 14.524 0.566 -9.931 1.00 43.11 C ATOM 339 O ARG A 88 15.710 0.499 -10.273 1.00 42.52 O ATOM 340 CB ARG A 88 12.782 -0.737 -11.232 1.00 54.44 C ATOM 341 CG ARG A 88 12.375 -2.149 -11.628 1.00 2.25 C ATOM 342 CD ARG A 88 13.571 -2.903 -12.179 1.00 60.22 C ATOM 343 NE ARG A 88 13.276 -4.301 -12.504 1.00 12.12 N ATOM 344 CZ ARG A 88 13.090 -4.775 -13.741 1.00 45.52 C ATOM 345 NH1 ARG A 88 12.782 -3.954 -14.740 1.00 42.24 N ATOM 346 NH2 ARG A 88 13.150 -6.075 -13.956 1.00 74.02 N ATOM 0 H ARG A 88 11.801 -0.777 -8.980 1.00 22.10 H new ATOM 0 HA ARG A 88 14.319 -1.530 -9.977 1.00 32.13 H new ATOM 0 HB2 ARG A 88 11.884 -0.138 -11.081 1.00 54.44 H new ATOM 0 HB3 ARG A 88 13.334 -0.283 -12.055 1.00 54.44 H new ATOM 0 HG2 ARG A 88 11.971 -2.675 -10.763 1.00 2.25 H new ATOM 0 HG3 ARG A 88 11.583 -2.111 -12.376 1.00 2.25 H new ATOM 0 HD2 ARG A 88 13.929 -2.397 -13.075 1.00 60.22 H new ATOM 0 HD3 ARG A 88 14.380 -2.870 -11.449 1.00 60.22 H new ATOM 0 HE ARG A 88 13.207 -4.962 -11.730 1.00 12.12 H new ATOM 0 HH11 ARG A 88 12.686 -2.953 -14.567 1.00 42.24 H new ATOM 0 HH12 ARG A 88 12.642 -4.325 -15.680 1.00 42.24 H new ATOM 0 HH21 ARG A 88 13.337 -6.712 -13.182 1.00 74.02 H new ATOM 0 HH22 ARG A 88 13.009 -6.443 -14.897 1.00 74.02 H new ATOM 360 N ARG A 89 13.965 1.675 -9.465 1.00 41.42 N ATOM 361 CA ARG A 89 14.702 2.925 -9.357 1.00 52.13 C ATOM 362 C ARG A 89 15.742 2.889 -8.251 1.00 4.22 C ATOM 363 O ARG A 89 16.766 3.551 -8.329 1.00 54.31 O ATOM 364 CB ARG A 89 13.766 4.112 -9.181 1.00 10.43 C ATOM 365 CG ARG A 89 12.947 4.373 -10.424 1.00 43.43 C ATOM 366 CD ARG A 89 12.254 5.705 -10.380 1.00 70.02 C ATOM 367 NE ARG A 89 11.221 5.818 -9.328 1.00 3.14 N ATOM 368 CZ ARG A 89 9.995 6.356 -9.518 1.00 42.34 C ATOM 369 NH1 ARG A 89 9.633 6.792 -10.726 1.00 3.31 N ATOM 370 NH2 ARG A 89 9.152 6.478 -8.498 1.00 11.43 N ATOM 0 H ARG A 89 12.995 1.733 -9.154 1.00 41.42 H new ATOM 0 HA ARG A 89 15.236 3.051 -10.299 1.00 52.13 H new ATOM 0 HB2 ARG A 89 13.099 3.927 -8.339 1.00 10.43 H new ATOM 0 HB3 ARG A 89 14.348 5.000 -8.937 1.00 10.43 H new ATOM 0 HG2 ARG A 89 13.596 4.332 -11.299 1.00 43.43 H new ATOM 0 HG3 ARG A 89 12.205 3.583 -10.540 1.00 43.43 H new ATOM 0 HD2 ARG A 89 13.000 6.485 -10.226 1.00 70.02 H new ATOM 0 HD3 ARG A 89 11.792 5.893 -11.349 1.00 70.02 H new ATOM 0 HE ARG A 89 11.448 5.467 -8.398 1.00 3.14 H new ATOM 0 HH11 ARG A 89 10.282 6.720 -11.510 1.00 3.31 H new ATOM 0 HH12 ARG A 89 8.707 7.197 -10.866 1.00 3.31 H new ATOM 0 HH21 ARG A 89 9.429 6.165 -7.567 1.00 11.43 H new ATOM 0 HH22 ARG A 89 8.228 6.884 -8.646 1.00 11.43 H new ATOM 384 N ASN A 90 15.488 2.099 -7.233 1.00 51.02 N ATOM 385 CA ASN A 90 16.420 1.969 -6.117 1.00 11.35 C ATOM 386 C ASN A 90 17.369 0.796 -6.280 1.00 34.33 C ATOM 387 O ASN A 90 18.324 0.650 -5.519 1.00 53.40 O ATOM 388 CB ASN A 90 15.689 1.911 -4.774 1.00 23.25 C ATOM 389 CG ASN A 90 15.206 3.273 -4.317 1.00 65.30 C ATOM 390 OD1 ASN A 90 15.929 4.006 -3.648 1.00 73.43 O ATOM 391 ND2 ASN A 90 14.007 3.627 -4.664 1.00 30.35 N ATOM 0 H ASN A 90 14.644 1.532 -7.147 1.00 51.02 H new ATOM 0 HA ASN A 90 17.033 2.870 -6.124 1.00 11.35 H new ATOM 0 HB2 ASN A 90 14.837 1.236 -4.856 1.00 23.25 H new ATOM 0 HB3 ASN A 90 16.355 1.493 -4.019 1.00 23.25 H new ATOM 0 HD21 ASN A 90 13.642 4.536 -4.381 1.00 30.35 H new ATOM 0 HD22 ASN A 90 13.430 2.996 -5.220 1.00 30.35 H new ATOM 398 N GLY A 91 17.092 -0.053 -7.240 1.00 21.12 N ATOM 399 CA GLY A 91 17.993 -1.140 -7.545 1.00 43.23 C ATOM 400 C GLY A 91 17.647 -2.430 -6.830 1.00 22.41 C ATOM 401 O GLY A 91 18.511 -3.274 -6.611 1.00 70.11 O ATOM 0 H GLY A 91 16.255 -0.014 -7.821 1.00 21.12 H new ATOM 0 HA2 GLY A 91 17.986 -1.317 -8.621 1.00 43.23 H new ATOM 0 HA3 GLY A 91 19.008 -0.846 -7.277 1.00 43.23 H new ATOM 405 N HIS A 92 16.405 -2.583 -6.460 1.00 15.32 N ATOM 406 CA HIS A 92 15.948 -3.790 -5.825 1.00 1.20 C ATOM 407 C HIS A 92 15.618 -4.812 -6.879 1.00 70.41 C ATOM 408 O HIS A 92 15.125 -4.464 -7.968 1.00 31.01 O ATOM 409 CB HIS A 92 14.718 -3.546 -4.953 1.00 55.24 C ATOM 410 CG HIS A 92 14.975 -2.783 -3.695 1.00 13.12 C ATOM 411 ND1 HIS A 92 15.163 -3.372 -2.469 1.00 72.32 N ATOM 412 CD2 HIS A 92 15.039 -1.453 -3.481 1.00 33.05 C ATOM 413 CE1 HIS A 92 15.329 -2.408 -1.571 1.00 64.24 C ATOM 414 NE2 HIS A 92 15.264 -1.214 -2.131 1.00 65.33 N ATOM 0 H HIS A 92 15.681 -1.876 -6.590 1.00 15.32 H new ATOM 0 HA HIS A 92 16.748 -4.152 -5.179 1.00 1.20 H new ATOM 0 HB2 HIS A 92 13.976 -3.007 -5.541 1.00 55.24 H new ATOM 0 HB3 HIS A 92 14.280 -4.509 -4.692 1.00 55.24 H new ATOM 0 HD2 HIS A 92 14.932 -0.693 -4.240 1.00 33.05 H new ATOM 0 HE1 HIS A 92 15.496 -2.579 -0.518 1.00 64.24 H new ATOM 0 HE2 HIS A 92 15.359 -0.309 -1.670 1.00 65.33 H new ATOM 532 N ILE A 100 5.849 -9.215 -5.847 1.00 61.53 N ATOM 533 CA ILE A 100 6.714 -8.285 -5.183 1.00 63.31 C ATOM 534 C ILE A 100 7.093 -8.855 -3.820 1.00 44.23 C ATOM 535 O ILE A 100 6.221 -9.320 -3.084 1.00 33.12 O ATOM 536 CB ILE A 100 6.035 -6.911 -4.975 1.00 73.52 C ATOM 537 CG1 ILE A 100 5.465 -6.390 -6.292 1.00 35.02 C ATOM 538 CG2 ILE A 100 7.042 -5.904 -4.419 1.00 31.55 C ATOM 539 CD1 ILE A 100 4.690 -5.107 -6.140 1.00 32.22 C ATOM 0 HA ILE A 100 7.594 -8.136 -5.809 1.00 63.31 H new ATOM 0 HB ILE A 100 5.220 -7.037 -4.262 1.00 73.52 H new ATOM 0 HG12 ILE A 100 6.282 -6.232 -6.996 1.00 35.02 H new ATOM 0 HG13 ILE A 100 4.814 -7.150 -6.724 1.00 35.02 H new ATOM 0 HG21 ILE A 100 6.552 -4.941 -4.277 1.00 31.55 H new ATOM 0 HG22 ILE A 100 7.424 -6.262 -3.463 1.00 31.55 H new ATOM 0 HG23 ILE A 100 7.869 -5.791 -5.120 1.00 31.55 H new ATOM 0 HD11 ILE A 100 4.313 -4.792 -7.113 1.00 32.22 H new ATOM 0 HD12 ILE A 100 3.853 -5.266 -5.460 1.00 32.22 H new ATOM 0 HD13 ILE A 100 5.343 -4.333 -5.736 1.00 32.22 H new ATOM 551 N PRO A 101 8.374 -8.876 -3.467 1.00 43.42 N ATOM 552 CA PRO A 101 8.793 -9.293 -2.142 1.00 64.44 C ATOM 553 C PRO A 101 8.324 -8.282 -1.091 1.00 15.34 C ATOM 554 O PRO A 101 8.540 -7.058 -1.237 1.00 72.23 O ATOM 555 CB PRO A 101 10.324 -9.322 -2.215 1.00 50.34 C ATOM 556 CG PRO A 101 10.657 -9.233 -3.666 1.00 54.43 C ATOM 557 CD PRO A 101 9.509 -8.535 -4.324 1.00 24.13 C ATOM 0 HA PRO A 101 8.374 -10.258 -1.857 1.00 64.44 H new ATOM 0 HB2 PRO A 101 10.759 -8.490 -1.661 1.00 50.34 H new ATOM 0 HB3 PRO A 101 10.720 -10.238 -1.777 1.00 50.34 H new ATOM 0 HG2 PRO A 101 11.585 -8.681 -3.818 1.00 54.43 H new ATOM 0 HG3 PRO A 101 10.803 -10.226 -4.092 1.00 54.43 H new ATOM 0 HD2 PRO A 101 9.667 -7.458 -4.373 1.00 24.13 H new ATOM 0 HD3 PRO A 101 9.360 -8.882 -5.347 1.00 24.13 H new ATOM 565 N ALA A 102 7.715 -8.784 -0.027 1.00 12.44 N ATOM 566 CA ALA A 102 7.161 -7.950 1.039 1.00 13.31 C ATOM 567 C ALA A 102 8.236 -7.132 1.720 1.00 24.23 C ATOM 568 O ALA A 102 7.962 -6.099 2.294 1.00 62.22 O ATOM 569 CB ALA A 102 6.404 -8.790 2.048 1.00 73.13 C ATOM 0 H ALA A 102 7.589 -9.785 0.126 1.00 12.44 H new ATOM 0 HA ALA A 102 6.459 -7.255 0.578 1.00 13.31 H new ATOM 0 HB1 ALA A 102 6.002 -8.145 2.830 1.00 73.13 H new ATOM 0 HB2 ALA A 102 5.585 -9.308 1.549 1.00 73.13 H new ATOM 0 HB3 ALA A 102 7.079 -9.521 2.492 1.00 73.13 H new ATOM 575 N ASP A 103 9.461 -7.596 1.613 1.00 64.01 N ATOM 576 CA ASP A 103 10.623 -6.902 2.155 1.00 72.33 C ATOM 577 C ASP A 103 10.779 -5.579 1.434 1.00 34.43 C ATOM 578 O ASP A 103 11.067 -4.552 2.043 1.00 44.34 O ATOM 579 CB ASP A 103 11.885 -7.730 1.919 1.00 44.41 C ATOM 580 CG ASP A 103 11.715 -9.166 2.308 1.00 22.25 C ATOM 581 OD1 ASP A 103 11.181 -9.938 1.488 1.00 1.33 O ATOM 582 OD2 ASP A 103 12.111 -9.559 3.418 1.00 75.02 O ATOM 0 H ASP A 103 9.688 -8.473 1.144 1.00 64.01 H new ATOM 0 HA ASP A 103 10.482 -6.748 3.225 1.00 72.33 H new ATOM 0 HB2 ASP A 103 12.160 -7.673 0.866 1.00 44.41 H new ATOM 0 HB3 ASP A 103 12.709 -7.299 2.487 1.00 44.41 H new ATOM 587 N VAL A 104 10.535 -5.609 0.128 1.00 31.54 N ATOM 588 CA VAL A 104 10.621 -4.427 -0.703 1.00 31.32 C ATOM 589 C VAL A 104 9.392 -3.576 -0.470 1.00 51.25 C ATOM 590 O VAL A 104 9.481 -2.364 -0.415 1.00 14.33 O ATOM 591 CB VAL A 104 10.758 -4.788 -2.217 1.00 25.31 C ATOM 592 CG1 VAL A 104 10.682 -3.549 -3.099 1.00 5.53 C ATOM 593 CG2 VAL A 104 12.078 -5.486 -2.467 1.00 30.51 C ATOM 0 H VAL A 104 10.273 -6.455 -0.378 1.00 31.54 H new ATOM 0 HA VAL A 104 11.518 -3.872 -0.428 1.00 31.32 H new ATOM 0 HB VAL A 104 9.928 -5.448 -2.471 1.00 25.31 H new ATOM 0 HG11 VAL A 104 10.781 -3.840 -4.145 1.00 5.53 H new ATOM 0 HG12 VAL A 104 9.722 -3.054 -2.949 1.00 5.53 H new ATOM 0 HG13 VAL A 104 11.488 -2.864 -2.835 1.00 5.53 H new ATOM 0 HG21 VAL A 104 12.164 -5.734 -3.525 1.00 30.51 H new ATOM 0 HG22 VAL A 104 12.898 -4.827 -2.181 1.00 30.51 H new ATOM 0 HG23 VAL A 104 12.124 -6.400 -1.876 1.00 30.51 H new ATOM 603 N ILE A 105 8.253 -4.237 -0.295 1.00 33.01 N ATOM 604 CA ILE A 105 6.993 -3.546 0.000 1.00 43.52 C ATOM 605 C ILE A 105 7.121 -2.754 1.306 1.00 73.11 C ATOM 606 O ILE A 105 6.776 -1.574 1.371 1.00 4.24 O ATOM 607 CB ILE A 105 5.799 -4.541 0.114 1.00 21.11 C ATOM 608 CG1 ILE A 105 5.641 -5.322 -1.200 1.00 63.35 C ATOM 609 CG2 ILE A 105 4.504 -3.797 0.473 1.00 42.23 C ATOM 610 CD1 ILE A 105 4.555 -6.380 -1.191 1.00 61.22 C ATOM 0 H ILE A 105 8.171 -5.252 -0.351 1.00 33.01 H new ATOM 0 HA ILE A 105 6.791 -2.867 -0.829 1.00 43.52 H new ATOM 0 HB ILE A 105 6.006 -5.250 0.915 1.00 21.11 H new ATOM 0 HG12 ILE A 105 5.431 -4.615 -2.002 1.00 63.35 H new ATOM 0 HG13 ILE A 105 6.591 -5.800 -1.437 1.00 63.35 H new ATOM 0 HG21 ILE A 105 3.683 -4.510 0.548 1.00 42.23 H new ATOM 0 HG22 ILE A 105 4.630 -3.288 1.428 1.00 42.23 H new ATOM 0 HG23 ILE A 105 4.279 -3.064 -0.302 1.00 42.23 H new ATOM 0 HD11 ILE A 105 4.522 -6.875 -2.161 1.00 61.22 H new ATOM 0 HD12 ILE A 105 4.770 -7.115 -0.415 1.00 61.22 H new ATOM 0 HD13 ILE A 105 3.592 -5.911 -0.990 1.00 61.22 H new ATOM 622 N ASP A 106 7.671 -3.391 2.316 1.00 44.12 N ATOM 623 CA ASP A 106 7.829 -2.765 3.615 1.00 22.21 C ATOM 624 C ASP A 106 8.843 -1.658 3.538 1.00 31.12 C ATOM 625 O ASP A 106 8.608 -0.562 4.038 1.00 60.33 O ATOM 626 CB ASP A 106 8.230 -3.781 4.672 1.00 52.22 C ATOM 627 CG ASP A 106 8.402 -3.159 6.034 1.00 1.32 C ATOM 628 OD1 ASP A 106 9.453 -3.356 6.656 1.00 2.14 O ATOM 629 OD2 ASP A 106 7.481 -2.485 6.522 1.00 2.11 O ATOM 0 H ASP A 106 8.019 -4.348 2.264 1.00 44.12 H new ATOM 0 HA ASP A 106 6.867 -2.343 3.906 1.00 22.21 H new ATOM 0 HB2 ASP A 106 7.472 -4.563 4.726 1.00 52.22 H new ATOM 0 HB3 ASP A 106 9.162 -4.261 4.375 1.00 52.22 H new ATOM 634 N ALA A 107 9.956 -1.936 2.861 1.00 42.21 N ATOM 635 CA ALA A 107 10.995 -0.944 2.644 1.00 63.04 C ATOM 636 C ALA A 107 10.415 0.275 1.923 1.00 2.10 C ATOM 637 O ALA A 107 10.687 1.409 2.301 1.00 33.33 O ATOM 638 CB ALA A 107 12.134 -1.546 1.847 1.00 2.32 C ATOM 0 H ALA A 107 10.157 -2.849 2.453 1.00 42.21 H new ATOM 0 HA ALA A 107 11.385 -0.621 3.609 1.00 63.04 H new ATOM 0 HB1 ALA A 107 12.907 -0.793 1.691 1.00 2.32 H new ATOM 0 HB2 ALA A 107 12.555 -2.390 2.394 1.00 2.32 H new ATOM 0 HB3 ALA A 107 11.761 -1.889 0.882 1.00 2.32 H new ATOM 644 N TYR A 108 9.585 0.012 0.917 1.00 10.22 N ATOM 645 CA TYR A 108 8.880 1.034 0.150 1.00 5.51 C ATOM 646 C TYR A 108 8.059 1.923 1.065 1.00 31.13 C ATOM 647 O TYR A 108 8.260 3.140 1.101 1.00 14.43 O ATOM 648 CB TYR A 108 7.963 0.358 -0.897 1.00 42.25 C ATOM 649 CG TYR A 108 6.999 1.280 -1.633 1.00 10.12 C ATOM 650 CD1 TYR A 108 5.703 1.479 -1.165 1.00 14.44 C ATOM 651 CD2 TYR A 108 7.371 1.927 -2.789 1.00 60.20 C ATOM 652 CE1 TYR A 108 4.818 2.293 -1.829 1.00 53.51 C ATOM 653 CE2 TYR A 108 6.491 2.749 -3.464 1.00 21.14 C ATOM 654 CZ TYR A 108 5.212 2.927 -2.977 1.00 40.35 C ATOM 655 OH TYR A 108 4.326 3.740 -3.646 1.00 42.24 O ATOM 0 H TYR A 108 9.380 -0.938 0.606 1.00 10.22 H new ATOM 0 HA TYR A 108 9.615 1.656 -0.360 1.00 5.51 H new ATOM 0 HB2 TYR A 108 8.592 -0.141 -1.634 1.00 42.25 H new ATOM 0 HB3 TYR A 108 7.383 -0.417 -0.396 1.00 42.25 H new ATOM 0 HD1 TYR A 108 5.386 0.982 -0.260 1.00 14.44 H new ATOM 0 HD2 TYR A 108 8.370 1.789 -3.175 1.00 60.20 H new ATOM 0 HE1 TYR A 108 3.817 2.432 -1.448 1.00 53.51 H new ATOM 0 HE2 TYR A 108 6.802 3.250 -4.369 1.00 21.14 H new ATOM 0 HH TYR A 108 4.813 4.294 -4.291 1.00 42.24 H new ATOM 665 N HIS A 109 7.168 1.309 1.829 1.00 21.40 N ATOM 666 CA HIS A 109 6.267 2.052 2.703 1.00 72.13 C ATOM 667 C HIS A 109 6.998 2.742 3.847 1.00 53.52 C ATOM 668 O HIS A 109 6.508 3.726 4.405 1.00 11.24 O ATOM 669 CB HIS A 109 5.107 1.189 3.219 1.00 22.15 C ATOM 670 CG HIS A 109 4.091 0.838 2.163 1.00 62.24 C ATOM 671 ND1 HIS A 109 4.001 -0.242 1.354 1.00 52.15 N flip ATOM 672 CD2 HIS A 109 3.024 1.644 1.826 1.00 30.10 C flip ATOM 673 CE1 HIS A 109 2.891 -0.104 0.524 1.00 63.12 C flip ATOM 674 NE2 HIS A 109 2.343 1.049 0.853 1.00 25.13 N flip ATOM 0 H HIS A 109 7.048 0.297 1.863 1.00 21.40 H new ATOM 0 HA HIS A 109 5.833 2.837 2.084 1.00 72.13 H new ATOM 0 HB2 HIS A 109 5.511 0.269 3.641 1.00 22.15 H new ATOM 0 HB3 HIS A 109 4.606 1.718 4.030 1.00 22.15 H new ATOM 0 HD1 HIS A 109 4.645 -1.033 1.352 1.00 52.15 H new ATOM 0 HD2 HIS A 109 2.783 2.596 2.276 1.00 30.10 H new ATOM 0 HE1 HIS A 109 2.550 -0.797 -0.231 1.00 63.12 H new ATOM 682 N ALA A 110 8.158 2.230 4.193 1.00 20.53 N ATOM 683 CA ALA A 110 8.979 2.832 5.223 1.00 73.51 C ATOM 684 C ALA A 110 9.874 3.927 4.642 1.00 23.11 C ATOM 685 O ALA A 110 10.390 4.776 5.366 1.00 75.14 O ATOM 686 CB ALA A 110 9.825 1.777 5.925 1.00 75.20 C ATOM 0 H ALA A 110 8.558 1.391 3.773 1.00 20.53 H new ATOM 0 HA ALA A 110 8.312 3.287 5.955 1.00 73.51 H new ATOM 0 HB1 ALA A 110 10.434 2.252 6.695 1.00 75.20 H new ATOM 0 HB2 ALA A 110 9.173 1.034 6.385 1.00 75.20 H new ATOM 0 HB3 ALA A 110 10.475 1.289 5.198 1.00 75.20 H new ATOM 692 N ALA A 111 10.092 3.893 3.350 1.00 42.04 N ATOM 693 CA ALA A 111 10.941 4.880 2.714 1.00 4.52 C ATOM 694 C ALA A 111 10.169 6.063 2.144 1.00 45.24 C ATOM 695 O ALA A 111 10.526 7.212 2.400 1.00 0.42 O ATOM 696 CB ALA A 111 11.809 4.249 1.638 1.00 24.13 C ATOM 0 H ALA A 111 9.697 3.197 2.717 1.00 42.04 H new ATOM 0 HA ALA A 111 11.581 5.273 3.504 1.00 4.52 H new ATOM 0 HB1 ALA A 111 12.434 5.015 1.180 1.00 24.13 H new ATOM 0 HB2 ALA A 111 12.443 3.483 2.085 1.00 24.13 H new ATOM 0 HB3 ALA A 111 11.173 3.796 0.877 1.00 24.13 H new ATOM 702 N THR A 112 9.131 5.805 1.389 1.00 3.31 N ATOM 703 CA THR A 112 8.440 6.871 0.713 1.00 30.32 C ATOM 704 C THR A 112 7.252 7.379 1.562 1.00 65.22 C ATOM 705 O THR A 112 7.292 8.538 2.032 1.00 42.23 O ATOM 706 CB THR A 112 8.059 6.477 -0.774 1.00 42.23 C ATOM 707 OG1 THR A 112 7.737 7.638 -1.558 1.00 52.31 O ATOM 708 CG2 THR A 112 6.911 5.479 -0.855 1.00 3.42 C ATOM 709 OXT THR A 112 6.337 6.602 1.871 1.00 36.21 O ATOM 0 H THR A 112 8.749 4.873 1.228 1.00 3.31 H new ATOM 0 HA THR A 112 9.118 7.718 0.610 1.00 30.32 H new ATOM 0 HB THR A 112 8.946 5.994 -1.183 1.00 42.23 H new ATOM 0 HG1 THR A 112 7.508 7.363 -2.470 1.00 52.31 H new ATOM 0 HG21 THR A 112 6.700 5.251 -1.900 1.00 3.42 H new ATOM 0 HG22 THR A 112 7.188 4.563 -0.333 1.00 3.42 H new ATOM 0 HG23 THR A 112 6.023 5.908 -0.391 1.00 3.42 H new